| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 16:23:05 UTC |
|---|
| Updated at | 2021-01-04 20:37:44 UTC |
|---|
| CannabisDB ID | CDB005463 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 2-ethyl-1-vinyl-azaindan |
|---|
| Description | 2-Ethyl-1-vinyl-azaindan belongs to the class of organic compounds known as azaindans and derivatives. These are compounds containing an azaindan moiety which consists of a benzene ring fused to a pyrrolidine. Pyrrolidine is a five-member heterocycle which consists of four carbon atoms and one nitrogen atom. 2-Ethyl-1-vinyl-azaindan is one of several alkylazaindan isomers with one ethyl and one vinyl group attached at different positions around the azaindan moiety. It is a moderately basic compound (based on its pKa). 2-Ethyl-1-vinyl-azaindan is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C12H15N |
|---|
| Average Molecular Weight | 173.26 |
|---|
| Monoisotopic Molecular Weight | 173.1204 |
|---|
| IUPAC Name | 1-ethenyl-2-ethyl-2,3-dihydro-1H-indole |
|---|
| Traditional Name | 1-ethenyl-2-ethyl-2,3-dihydroindole |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCC1CC2=CC=CC=C2N1C=C |
|---|
| InChI Identifier | InChI=1S/C12H15N/c1-3-11-9-10-7-5-6-8-12(10)13(11)4-2/h4-8,11H,2-3,9H2,1H3 |
|---|
| InChI Key | WVHUEFKWQQLLIY-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Indoles and derivatives |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Indoles and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Indole or derivatives
- Tertiary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- Tertiary amine
- Allylamine
- Azacycle
- Enamine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
| Spectra |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| Pathways |
|---|
| Pathways | Not Available |
|---|
| Protein Targets |
|---|
| Enzymes | Not Available |
|---|
| Transporters | Not Available |
|---|
| Metal Bindings | Not Available |
|---|
| Receptors | Not Available |
|---|
| Transcriptional Factors | Not Available |
|---|
| Concentrations Data |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | Not Available |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
